6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid

C27H28F3N5O3 — CID 54765117

About 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid

6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid (PubChem CID 54765117) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 54765117
• Molecular Formula: C27H28F3N5O3
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.21
• IUPAC Name: 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c(-c2ccc(F)c(F)c2F)n1
• InChI: InChI=1S/C27H28F3N5O3/c1-26(2,3)35-15-17(24(32-35)18-5-6-19(28)23(30)22(18)29)14-34-10-8-27(9-11-34)12-21(33-38-27)20-7-4-16(13-31-20)25(36)37/h4-7,13,15H,8-12,14H2,1-3H3,(H,36,37)
• InChIKey: HJHWDONZPXENDR-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid (CID 54765117) is 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid is CC(C)(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c(-c2ccc(F)c(F)c2F)n1.

What is the InChIKey of 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

The InChIKey is HJHWDONZPXENDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-26(2,3)35-15-17(24(32-35)18-5-6-19(28)23(30)22(18)29)14-34-10-8-27(9-11-34)12-21(33-38-27)20-7-4-16(13-31-20)25(36)37/h4-7,13,15H,8-12,14H2,1-3H3,(H,36,37).

What are the key properties of 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid has a molecular weight of 527.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 54765117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).